N-(3,3-dimethylbutyl)-2,1-benzothiazol-3-amine

C13H18N2S — CID 115613150

IUPACN-(3,3-dimethylbutyl)-2,1-benzothiazol-3-amine
SMILESCC(C)(C)CCNc1snc2ccccc12
InChIInChI=1S/C13H18N2S/c1-13(2,3)8-9-14-12-10-6-4-5-7-11(10)15-16-12/h4-7,14H,8-9H2,1-3H3
InChIKeyPFGVDKCHXRKBCH-UHFFFAOYSA-N
MW234.37 g/mol
LogP4.14
Rot. Bonds3

About N-(3,3-dimethylbutyl)-2,1-benzothiazol-3-amine

N-(3,3-dimethylbutyl)-2,1-benzothiazol-3-amine (PubChem CID 115613150) has the molecular formula C13H18N2S and a molecular weight of 234.37 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-2,1-benzothiazol-3-amine.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-2,1-benzothiazol-3-amine
PubChem CID115613150
Molecular FormulaC13H18N2S
Molecular Weight234.37 g/mol
Exact Mass234.12
IUPAC NameN-(3,3-dimethylbutyl)-2,1-benzothiazol-3-amine
SMILESCC(C)(C)CCNc1snc2ccccc12
InChIInChI=1S/C13H18N2S/c1-13(2,3)8-9-14-12-10-6-4-5-7-11(10)15-16-12/h4-7,14H,8-9H2,1-3H3
InChIKeyPFGVDKCHXRKBCH-UHFFFAOYSA-N
XLogP4.14
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-chloroethyl)-2,1-benzothiazol-3-amine
CID 66354488
N'-(2,1-benzothiazol-3-yl)propane-1,3-diamine
CID 66356346
N-[2-(4-methylcyclohexyl)ethyl]-2,1-benzothiazol-3-amine
CID 66353612
5-(2,1-benzothiazol-3-ylamino)pentan-1-ol
CID 107302591
N-(2-methyl-2-phenylpropyl)-2,1-benzothiazol-3-amine
CID 66356565
N-(1-chloro-2-methylpropan-2-yl)-2,1-benzothiazol-3-amine
CID 66354694
2-(2,1-benzothiazol-3-ylamino)-N-methylethanesulfonamide
CID 106337620
N-(2-phenylsulfanylethyl)-2,1-benzothiazol-3-amine
CID 63373114
N-[3-(2,1-benzothiazol-3-ylamino)propyl]methanesulfonamide
CID 113232085
N-(3-propoxypropyl)-2,1-benzothiazol-3-amine
CID 82943856
tert-butyl N-[3-(2,1-benzothiazol-3-ylamino)propyl]carbamate
CID 115613159
N-(3-methylsulfinylbutyl)-2,1-benzothiazol-3-amine
CID 115715757

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)-2,1-benzothiazol-3-amine?
The IUPAC name of N-(3,3-dimethylbutyl)-2,1-benzothiazol-3-amine (CID 115613150) is N-(3,3-dimethylbutyl)-2,1-benzothiazol-3-amine.
What is the SMILES notation for N-(3,3-dimethylbutyl)-2,1-benzothiazol-3-amine?
The canonical SMILES for N-(3,3-dimethylbutyl)-2,1-benzothiazol-3-amine is CC(C)(C)CCNc1snc2ccccc12.
What is the InChIKey of N-(3,3-dimethylbutyl)-2,1-benzothiazol-3-amine?
The InChIKey is PFGVDKCHXRKBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S/c1-13(2,3)8-9-14-12-10-6-4-5-7-11(10)15-16-12/h4-7,14H,8-9H2,1-3H3.
What are the key properties of N-(3,3-dimethylbutyl)-2,1-benzothiazol-3-amine?
N-(3,3-dimethylbutyl)-2,1-benzothiazol-3-amine has a molecular weight of 234.37 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-2,1-benzothiazol-3-amine is sourced from PubChem (CID 115613150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).